Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Puck van Gerwen"'
1
Akademický článek
Genetic Algorithms for the Discovery of Homogeneous Catalysts
Autor: Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf
Publikováno v: CHIMIA, Vol 77, Iss 1/2 (2023)
In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness functio
Externí odkaz: https://doaj.org/article/dc7d9bf2d5dd4e089cea03111b6963a1
Zobrazit plný text záznamu
2
Akademický článek
Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’
Autor: Puck van Gerwen, Matthew D Wodrich, Ruben Laplaza, Clemence Corminboeuf
Publikováno v: Machine Learning: Science and Technology, Vol 4, Iss 4, p 048002 (2023)
Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors arg
Externí odkaz: https://doaj.org/article/51ddeb5dbe264b08beef8cbc82bf32b0
Zobrazit plný text záznamu
5
Giant Huang-Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells
Autor: Jarvist M. Frost, Lucy D. Whalley, Samantha N. Hood, Aron Walsh, Puck van Gerwen, Sung-Hyun Kim
Publikováno v: Journal of the American Chemical Society
Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of nonradiative carrier trapping processes. The iodine interstitial has been established as a deep level defect and implicat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17890e8278e1871c4e45cb98a6055b4d
https://pubmed.ncbi.nlm.nih.gov/34102845
Zobrazit plný text záznamu
8
OSCAR: an extensive repository of chemically and functionally diverse organocatalysts
Autor: Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio, Clemence Corminboeuf
Publikováno v: Chemical Science
The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9805de6ceb6f9e0ab9ac489fa69e949f
https://infoscience.epfl.ch/record/298619
Zobrazit plný text záznamu
9
Physics-based representations for machine learning properties of chemical reactions
Autor: Puck van Gerwen, Alberto Fabrizio, Matthew D Wodrich, Clemence Corminboeuf
Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable and efficient inference of molecular properties from training data. Chemistry is a science
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ce24b9191a7a014d015c755325a7976
https://infoscience.epfl.ch/record/297740
Zobrazit plný text záznamu
10
Metric learning for kernel ridge regression: assessment of molecular similarity
Autor: Raimon Fabregat, Puck van Gerwen, Matthieu Haeberle, Friedrich Eisenbrand, Clémence Corminboeuf
Publikováno v: Machine Learning: Science and Technology. 3(3):035015
Supervised and unsupervised kernel-based algorithms widely used in the physical sciences depend upon the notion of similarity. Their reliance on pre-defined distance metrics—e.g. the Euclidean or Manhattan distance—are problematic especially when
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15d121bf1a15fb99f3b2e85e877251ec
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje